Spirotetramat_CONF76_octanol

Title:	Spirotetramat_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346840
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H27NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Spirotetramat_CONF76_octanol
O	5.779323	0.158621	0.352797
O	-0.392776	0.982168	0.841112
O	0.043660	-3.310014	-1.101108
O	-1.277309	2.920677	0.895553
O	-0.767659	2.040157	-1.114746
N	1.551003	-1.695507	-0.471190
C	1.559361	-0.361102	0.089830
C	2.253505	-0.333541	1.460743
C	2.229828	0.645894	-0.854521
C	3.753296	-0.572703	1.337518
C	3.731250	0.401203	-0.967151
C	4.397199	0.441785	0.404942
C	0.080979	-0.141369	0.231994
C	-0.642794	-1.189880	-0.151473
C	0.318296	-2.215448	-0.637565
C	-2.100135	-1.372732	-0.121717
C	6.559688	1.175199	-0.226005
C	-2.685187	-2.285793	0.763340
C	-2.897503	-0.617171	-0.978934
C	-0.815581	2.007034	0.082751
C	-4.281898	-0.735859	-0.986869
C	-4.072496	-2.404952	0.747116
C	-1.862288	-3.103727	1.713475
C	-4.858187	-1.647598	-0.107143
C	-5.124388	0.082520	-1.919174
C	-1.847066	4.113836	0.317522
C	-0.795277	5.116051	-0.089315
H	1.799763	-1.083037	2.112752
H	2.079706	0.641971	1.923269
H	2.063827	1.655710	-0.468787
H	1.761353	0.595935	-1.838715
H	4.207291	-0.508372	2.329151
H	3.947686	-1.585263	0.967880
H	3.930195	-0.567454	-1.438939
H	4.152858	1.161036	-1.628891
H	4.244992	1.448322	0.829912
H	2.388476	-2.177006	-0.762114
H	6.390251	1.289417	-1.302057
H	6.384132	2.148840	0.248150
H	7.607979	0.912159	-0.080952
H	-2.422172	0.072932	-1.664840
H	-4.549246	-3.101605	1.426876
H	-2.491407	-3.576174	2.467663
H	-1.322616	-3.899880	1.197741
H	-1.119425	-2.498065	2.236161
H	-5.935602	-1.766265	-0.084819
H	-5.950335	0.563896	-1.393522
H	-4.539626	0.863272	-2.405114
H	-5.563020	-0.535744	-2.705248
H	-2.474340	4.514563	1.111230
H	-2.494648	3.844766	-0.518110
H	-1.294541	6.029222	-0.415996
H	-0.179831	4.763490	-0.916239
H	-0.145781	5.375588	0.746888

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.411796
O1	C17	1.406205
O2	C20	1.343215
O2	C13	1.363013
O3	C15	1.219988
O4	C20	1.307128
O4	C26	1.443042
O5	C20	1.198913
N6	C7	1.447567
N6	C15	1.348179
N6	H37	1.008880
C7	C13	1.501368
C7	C8	1.536879
C7	C9	1.534720
C8	C10	1.523731
C8	H28	1.092127
C8	H29	1.093508
C9	C11	1.525394
C9	H30	1.093652
C9	H31	1.091147
C10	H33	1.095307
C10	H32	1.092514
C10	C12	1.521018
C11	H35	1.092245
C11	C12	1.525704
C11	H34	1.095655
C12	H36	1.103124
C13	C14	1.330515
C14	C16	1.469069
C14	C15	1.487202
C16	C19	1.393373
C16	C18	1.399747
C17	H40	1.090479
C17	H38	1.095282
C17	H39	1.097096
C18	C22	1.392512
C18	C23	1.499645
C19	C21	1.389496
C19	H41	1.082889
C21	C24	1.391867
C21	C25	1.499575
C22	H42	1.083831
C22	C24	1.385877
C23	H45	1.091729
C23	H44	1.091369
C23	H43	1.089861
C24	H46	1.084160
C25	H49	1.092044
C25	H47	1.090973
C25	H48	1.089797
C26	H50	1.088130
C26	C27	1.508712
C26	H51	1.090890
C27	H53	1.089439
C27	H52	1.090810
C27	H54	1.090156

Solvation input


CPCM Dielectric	-0.04186382Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1247.56043081	Eh
Nuclear Repulsion	2621.38962477	Eh
Electronic Energy	-3868.95005558	Eh
One Electron Energy	-6910.93071493	Eh
Two Electron Energy	3041.98065934	Eh
Potential Energy	-2489.63834659	Eh
Kinetic Energy	1242.07791577	Eh
Virial Ratio	2.00441399
Dispersion correction	-0.029090446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.80697	-9.26723	0.53973
y	13.73991	-10.48798	3.25194
z	0.46963	0.45166	0.92129
μ [Debye]			8.69992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56043081	Eh
Final Single Point Energy	-1247.58952126
CPCM Dielectric	-0.04186382	Eh
Nuclear Repulsion	2621.38962477	Eh
Dispersion correction	-0.029090446	Eh

Report data

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